2-Phenylmercapto-1,4,5,6,7,7-hexachlor-bicyclo<2.2.1>hept-5-en | 3389-44-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-Phenylmercapto-1,4,5,6,7,7-hexachlor-bicyclo<2.2.1>hept-5-en
• 英文别名: (+/-)-(1,4,5,6,7,7-hexachloro-norborn-5-ene-2endo-yl)-phenyl sulfide；(+/-)-(1,4,5,6,7,7-Hexachlor-norborn-5-en-2endo-yl)-phenyl-sulfid；1,2,3,4,7,7-Hexachlor-endo-5-phenylthio-bicyclo<2.2.1>hepten-(2)；Phenyl-<1,4,5,6,7,7-hexachlor-norborn-5-en-2-endo-yl>-sulfid
• CAS: 3389-44-4；96462-20-3
• 化学式: C₁₃H₈Cl₆S
• 分子量: 408.991
• InChiKey: PSDITALABOFBMZ-JFUSQASVSA-N

物化性质

• 熔点：
  36 °C
• 沸点：
  451.4±45.0 °C(predicted)
• 密度：
  1.66±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.38
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  2-Phenylmercapto-1,4,5,6,7,7-hexachlor-bicyclo<2.2.1>hept-5-en 以 四氯化碳 为溶剂， 生成 Hexachlor-quadricyclen
  参考文献：
  名称：

  六氯降冰片二烯的一些自由基加成反应

  摘要：

  已经研究了将各种硫醇自由基加到六氯降冰片二烯中，并借助核磁共振波谱确定了产物的结构。提出了形成它们的机制。用（a）甲醇中的过氧化氢和（b）乙酸中的过氧化氢，将苯酚加到六氯降冰片二烯中得到的硫化物被氧化生成不同结构的砜。六氯降冰片二烯与溴代三氯甲烷形成加合物，但未与四氯化碳或氯仿形成加合物。在紫外线下，四氯化碳或氯仿溶液中的六氯降冰片二烯被转化为异常稳定的六氯四环素。

  DOI：

  10.1039/j39660001498
• 作为产物：
  描述：

  苯基乙烯基硫醚 、 六氯环戊二烯 生成 2-Phenylmercapto-1,4,5,6,7,7-hexachlor-bicyclo<2.2.1>hept-5-en
  参考文献：
  名称：

  Coffee and Alcohol Intake and Risk of Ovarian Cancer: An Italian Case-Control Study

  摘要：

  The relation between coffee and alcohol intake and ovarian cancer risk was analyzed in a case-control study conducted in Italy between 1992 and 1999. Cases were 1,031 women, aged 18-79 years, with incident, histologically confirmed invasive epithelial ovarian cancer, and controls were 2,411 women, aged 17-79 years, admitted to the hospital for acute nonneoplastic non-hormone-related diseases. Coffee intake (mostly espresso and mocha) was not associated with ovarian cancer risk, with an odds ratio (OR) of 0.93 [95 % confidence interval (CI) = 0.69-1.27] in drinkers of greater than or equal to4 cups/day compared with drinkers of <1 cup/day. No meaningful relation was observed with cappuccino (OR = 1.06, 95% CI = 0.85-1,32 for drinkers compared with nondrinkers), decaffeinated coffee (OR = 0.64, 95% CI 0.42-0.96), and tea intake (OR = 0.90, 95% CI = 0.75-1,08). Total alcohol intake was not associated with ovarian cancer risk (OR = 1.09, 95 % CI = 0.76-1.57 in drinkers of greater than or equal to 36 g/day compared with never drinkers), No relationship was found with wine (OR = 1.03, 95% CI = 0.70-1.50 for > 39 g/day compared with never drinkers), beer, amari, grappa, and spirits. No significant heterogeneity was found for coffee or total alcohol intake across strata of age, education, parity, oral contraceptive use, family history of ovarian/breast cancer, body mass index, and calorie intake, This study, based on a large data set, provides no support for a causal association between invasive epithelial ovarian cancer risk and coffee and alcohol intake.

  DOI：

  10.1207/s15327914nc391_4

文献信息

• Prilezhaeva,E.N. et al., Journal of Organic Chemistry USSR (English Translation), 1968, vol. 4, p. 606 - 616
  作者：Prilezhaeva,E.N. et al.

  DOI：——

  日期：——
• The free-radical addition of thiols to hexachloronorbornadiene
  作者：J. A. Claisse、D. I. Davies

  DOI：10.1039/c19650000209

  日期：——